ergo
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#include <stdarg.h>
#include <stddef.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "functionals.h"
Macros | |
#define | __CVERSION__ |
Functions | |
static int | my_printf (const char *fmt,...) |
static void | set_hf_weight (real w) |
static real | get_hf_weight (void) |
static void | set_cam_param (real w, real b) |
enum FunError | fun_select_by_name (const char *conf_string) |
void | drv1_clear (FunFirstFuncDrv *gga) |
void | drv2_clear (FunSecondFuncDrv *gga) |
void | drv3_clear (FunThirdFuncDrv *gga) |
void | drv4_clear (FunFourthFuncDrv *gga) |
int | fun_true (void) |
int | fun_false (void) |
void | dftreport_ (void) |
dftreport: report the selected functional and its configuration. More... | |
void | dftlistfuncs_ (void) |
void | dftlistfuncs_using_printf_ (void) |
int | dft_isgga_ (void) |
int | dft_isgga__ (void) |
Variables | |
Functional * | available_functionals [] |
Functional * | selected_func = &LDAFunctional |
int(* | fun_printf )(const char *fmt,...) = my_printf |
void(* | fun_set_hf_weight )(real w) = set_hf_weight |
real(* | fun_get_hf_weight )(void) = get_hf_weight |
void(* | fun_set_cam_param )(real w, real b) = set_cam_param |
General functional selection and input processing. (c) Pawel Salek, pawsa, 2001-08-02 @the ochem .kth .se
#define __CVERSION__ |
int dft_isgga_ | ( | void | ) |
References Functional_::is_gga, and selected_func.
int dft_isgga__ | ( | void | ) |
References Functional_::is_gga, and selected_func.
void dftlistfuncs_ | ( | void | ) |
References available_functionals, and fun_printf.
Referenced by dft_setfunc(), and es_print_list_dft_funcs().
void dftlistfuncs_using_printf_ | ( | void | ) |
References available_functionals.
Referenced by es_print_list_dft_funcs().
void dftreport_ | ( | void | ) |
dftreport: report the selected functional and its configuration.
References fun_printf, Functional_::name, Functional_::report, and selected_func.
Referenced by es_run().
void drv1_clear | ( | FunFirstFuncDrv * | gga | ) |
Referenced by dftpot0_(), dftptf0_(), test_first(), test_second(), xcCallbackGgaU(), and xcCallbackLdaU().
void drv2_clear | ( | FunSecondFuncDrv * | gga | ) |
Referenced by dftpot1_(), test_second(), and test_third().
void drv3_clear | ( | FunThirdFuncDrv * | gga | ) |
Referenced by becke_fourth(), lyp_fourth(), slater_fourth(), test_fourth(), and test_third().
void drv4_clear | ( | FunFourthFuncDrv * | gga | ) |
Referenced by test_fourth().
int fun_false | ( | void | ) |
enum FunError fun_select_by_name | ( | const char * | conf_string | ) |
Referenced by dft_setfunc().
int fun_true | ( | void | ) |
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Functional* available_functionals[] |
Referenced by cam_read(), combine_read(), dftlistfuncs_(), dftlistfuncs_using_printf_(), and main().
real(* fun_get_hf_weight) (void) = get_hf_weight |
Referenced by dft_setfunc(), get_hf_weight_and_cam_params(), and gga_report().
int(* fun_printf) (const char *fmt,...) = my_printf |
Referenced by cam_read(), cam_report(), camb3lyp_report(), combine_read(), dft_init(), dft_setfunc(), dftlistfuncs_(), dftreport_(), gga_report(), parse_table(), vwn3i_third(), and vwni_third().
void(* fun_set_cam_param) (real w, real b) = set_cam_param |
Referenced by camb3lyp_read(), and dft_setfunc().
void(* fun_set_hf_weight) (real w) = set_hf_weight |
Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), becke_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), camb3lyp_read(), combine_read(), dft_setfunc(), kt1_read(), kt2_read(), kt3_read(), kt_read(), lb94_read(), lda_read(), ldagauss_read(), lyp_read(), olyp_read(), optx_read(), p86c_read(), pbe0_read(), pbe_read(), pbec_read(), pbex_read(), pw86x_read(), pw91c_read(), pw91x_read(), pw92c_read(), pz81_read(), slater_read(), vwn_read(), and xalpha_read().
Functional* selected_func = &LDAFunctional |
Referenced by callbackGga(), callbackLda(), compute_grid_thread_func(), dft_get_uxc(), dft_get_xc(), dft_integrate(), dft_isgga_(), dft_isgga__(), dft_lin_respao(), dftene_(), dftpot0_(), dftpot1_(), dftptf0_(), dftreport_(), fun_get_cam_param(), XCEvaluatorUnrestricted::getXC(), XCEvaluatorRestricted::getXC(), integrate_density_and_energy(), test_mol(), test_small(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().